In Situ Preparation, Structure, Photoluminescence and Theoretical Study of an Unusual Bismuth Complex
作者:Wen-Tong Chen、Jian-Gen Huang、Xiu-Guang Yi
DOI:10.17344/acsi.2016.2897
日期:2016.12.15
A novel bismuth photoluminescent material, (N, N'-dimethyl-2,2'-bipy) 2 (Bi2Cl10)center dot 2H(2)O (1) (bipy = bipyridine), with the N, N'-dimethyl-2,2'-bipy(2+) moiety obtained in situ, has been synthesized under solvothermal conditions and characterized by single-crystal X-ray diffraction. Compound 1 is characterized by an isolated structure, consisting of N, N'-dimethyl-2,2'-bipy(2+) cations, Bi2Cl104- anions and lattice water molecules. Photoluminescence experiments with solid-state samples discover that compound 1 exhibits a strong emission in the green region. Time-dependent density functional theory (TDDFT) calculation reveals that the essence of the photoluminescence of 1 can be assigned to the combination of the metal-to-ligand charge transfer (MLCT) (from the HOMO of the bismuth ion to the LUMO of the N, N'-dimethyl-2,2'-bipy(2+) moiety) and the ligand-to-ligand charge transfer (LLCT) (from the HOMO of the chloride ions to the LUMO of the N, N'-dimethyl-2,2'-bipy(2+) moiety).